Results 41 to 50 of about 3,416 (193)
On the calculation of the stress tensor in real-space Kohn-Sham Density Functional Theory
, 2018 We present an accurate and efficient formulation of the stress tensor for real-space Kohn-Sham Density Functional Theory (DFT) calculations. Specifically, while employing a local formulation of the electrostatics, we derive a linear-scaling expression ...
Sharma, Abhiraj, Suryanarayana, Phanish
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A semilocal convergence analysis for directional Newton methods [PDF]
Mathematics of Computation, 2010 The author provides a semilocal convergence analysis for directional Newton methods in \(n\)-variables.The results are weaker convergence conditions, a larger convergence domain, finer error estimates on the distances involved and precise information on the location of the zero of the function. A numerical example is provided.
openaire +2 more sources
Advanced Intelligent Discovery, EarlyView.An explainable CatBoost model was trained to predict the bandgaps of 474 phosphate crystals based on composition and density descriptors. SHAP analysis identified two key variables—d‐electron‐count dispersion and atomic‐density dispersion—as the primary drivers of the model's predictions.
Wenhu Wang +3 more
wiley +1 more source
, 2013 We say that a subring $R_0$ of a ring $R$ is semi-invariant if $R_0$ is the ring of invariants in $R$ under some set of ring endomorphisms of some ring containing $R$. We show that $R_0$ is semi-invariant if and only if there is a ring $S\supseteq R$ and
First, Uriya A.
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Donor and acceptor levels of organic photovoltaic compounds from first principles [PDF]
, 2012 Accurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials.
Cococcioni, Matteo +7 more
core +4 more sources
On a new semilocal convergence analysis for the Jarratt method [PDF]
Journal of Inequalities and Applications, 2013 AbstractWe develop a new semilocal convergence analysis for the Jarratt method. Through our new idea of recurrent functions, we develop new sufficient convergence conditions and tighter error bounds. Numerical examples are also provided in this study.MSC:65H10, 65G99, 65J15, 47H17, 49M15.
Argyros, Ioannis K +2 more
openaire +1 more source
Fortschritte der Physik, Volume 74, Issue 4, April 2026.Abstract String theory has strong implications for cosmology, implying the absence of a cosmological constant, ruling out single‐field slow‐roll inflation, and that black holes decay. The origins of these statements are elucidated within the string‐theoretical swampland programme.
Kay Lehnert
wiley +1 more source
Quantifying Density Errors in DFT
, 2018 We argue that any general mathematical measure of density error, no matter how reasonable, is too arbitrary to be of universal use. However the energy functional itself provides a universal relevant measure of density errors.
Burke, Kieron, Sim, Eunji, Song, Suhwan
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Simple way to apply nonlocal van der Waals functionals within all-electron methods
, 2017 The method based on fast Fourier transforms proposed by G. Rom\'an-P\'erez and J. M. Soler [Phys. Rev. Lett. 103, 096102 (2009)], which allows for a computationally fast implementation of the nonlocal van der Waals (vdW) functionals, has significantly ...
Blaha, Peter +4 more
core +1 more source
Hybrid functionals within the all-electron FLAPW method: implementation and applications of PBE0 [PDF]
, 2010 We present an efficient implementation of the PBE0 hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. The Hartree-Fock exchange term, which is a central ingredient of hybrid functionals, gives rise to a ...
Christoph Friedrich +5 more
core +2 more sources